(2R,6R)-10-methoxy-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 519942
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1c(nn(c1)CC=C)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O)C
• InChI: InChI=1S/C21H25N3O4/c1-4-8-24-10-15(14(2)22-24)9-23-11-17-16-6-5-7-18(27-3)19(16)28-13-21(17,12-23)20(25)26/h4-7,10,17H,1,8-9,11-13H2,2-3H3,(H,25,26)/t17-,21-/m1/s1
• InChIKey: JWODRTQXBGBQFP-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-10-methoxy-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9585235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7644576
• LogD (pH = 7.4): -0.7724992
• Log P: -0.76398313
• 摩尔折射率: 116.3926 cm^3
• 极化性: 40.450935 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.12
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6